MMsINC Database Search


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MMsINC code: MMs02942618

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(CC)c1ccccc1NC(=O)Nc1nn(cc1)Cc1ccccc1C

InChI:

InChI=1/C20H22N4O2/c1-3-26-18-11-7-6-10-17(18)21-20(25)22-19-12-13-24(23-19)14-16-9-5-4-8-15(16)2/h4-13H,3,14H2,1-2H3,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6089 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.51277	SlogP: 4.54892	Reactive groups: 0

Topological Properties
Globularity: 0.0523059	Sterimol/B1: 2.04212	Sterimol/B2: 4.32942	Sterimol/B3: 4.3555
Sterimol/B4: 8.91404	Sterimol/L: 16.7233

Surface and Volume Properties
Accessible surface: 648.403	Positive charged surface: 422.532	Negative charged surface: 225.871	Volume: 344.75
Hydrophobic surface: 518.879	Hydrophilic surface: 129.524

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.